Try beta.chemspider
Methyl 5-[({[3-(3,4-dimethylphenyl)adamantan-1-yl]carbonyl}oxy)methyl]-2-methyl-3-furoate
Cc1ccc(cc1C)C23CC4CC(C2)CC(C4)(C3)C(=O)OCc5cc(c(o5)C)C(=O)OC
InChI=1S/C27H32O5/c1-16-5-6-21(7-17(16)2)26-10-19-8-20(11-26)13-27(12-19,15-26)25(29)31-14-22-9-23(18(3)32-22)24(28)30-4/h5-7,9,19-20H,8,10-15H2,1-4H3
HQXLSOZHTDQXLS-UHFFFAOYSA-N
CSID:3712468, http://www.chemspider.com/Chemical-Structure.3712468.html (accessed 11:04, May 12, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 7.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 474.70 (Adapted Stein & Brown method) Melting Pt (deg C): 191.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.15E-009 (Modified Grain method) Subcooled liquid VP: 1.19E-007 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.0005155 log Kow used: 7.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00085175 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.396E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.66 (KowWin est) Log Kaw used: -6.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.015 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6842 Biowin2 (Non-Linear Model) : 0.9628 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8661 (months ) Biowin4 (Primary Survey Model) : 3.1633 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4813 Biowin6 (MITI Non-Linear Model): 0.1268 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7138 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.59E-005 Pa (1.19E-007 mm Hg) Log Koa (Koawin est ): 14.015 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.189 Octanol/air (Koa) model: 25.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.872 Mackay model : 0.938 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.8515 E-12 cm3/molecule-sec Half-Life = 0.182 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.181 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.905 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.274E+006 Log Koc: 6.105 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.226E-001 L/mol-sec Kb Half-Life at pH 8: 18.982 days Kb Half-Life at pH 7: 189.816 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.899 (BCF = 7929) log Kow used: 7.66 (estimated) Volatilization from Water: Henry LC: 1.08E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.133E+005 hours (4720 days) Half-Life from Model Lake : 1.236E+006 hours (5.149E+004 days) Removal In Wastewater Treatment: Total removal: 93.99 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0306 4.36 1000 Water 1.36 1.44e+003 1000 Soil 33.3 2.88e+003 1000 Sediment 65.3 1.3e+004 0 Persistence Time: 5e+003 hr
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